- Publication
- Dec 24, 2015
Simulation of Nucleation and Growth Of ALD Phosphorus for Doping of Advanced FinFETs
Seidel, et al. Journal of Vacuum Science & Technology, 2016, 34, 01A150
- Publication
- Dec 2, 2015
Tuning selectivity of electrochemical reactions by atomically dispersed platinum catalyst
Choi, et al. Nature Communications, 2015, 7, 10922
- Publication
- Oct 23, 2015
Optical Simulations for Fractional Fluorine Terminated Coatings on Nanoimprint Lithography Masks
Seidel, et al. Proceedings of SPIE 9635, Photomask Technology, 2015, 96350S
- Publication
- Oct 13, 2015
Discovery of New Anode SEI Forming Additives Using an in silico Evolutionary Approach
Murdock, et al. ECS Transactions, 2015, 69(1), 67
- Publication
- Oct 5, 2015
Understanding and Predicting the Orientation of Heteroleptic Phosphors in Organic Light-Emitting Materials
Jurow, et al. Nature Materials, 2016, 15, 85
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- Sep 3, 2015
Ethylenediamine Grafting on Oxide-free H-, 1/3 ML F- and Cl-terminated Si(111)
Chopra, et al. Chemistry of Materials, 2015, 27(18), 668
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- Aug 30, 2015
DFT Study of 1-butyl-3-methylimidazolium Salicylate: A Third-Generation Ionic Liquid
Armakovi’, et al. Journal of Molecular Modeling, 2015, 21, 246
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- Aug 1, 2015
Charge Transport and Exciton Dissociation in Organic Solar Cells Consisting of Dipolar Donors Mixed with C70
Griffith, et al. Physical Review B, 2015, 92, 085404
- Publication
- Jul 7, 2015
In situ Microfluidic SERS Assay for Monitoring Enzymatic Breakdown of Organophosphates
Liberman, et al. Nanoscale, 2015, 7, 11013
- Publication
- Jun 8, 2015
Influence of electron acceptors on the kinetics of metoprolol photocatalytic degradation in TiO2 suspension. A combined experimental and theoretical study
Armakovi’, et al. RSC Advances, 2016, 5, 54589
- Publication
- Jun 5, 2015
Molecular Dynamics Simulation Study of Sodium Dodecyl Sulfate Micelle: Water Penetration and Sodium Dodecyl Sulfate Dissociation
Chun, et al. Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2015, 474, 36
- Publication
- May 28, 2015
Activation and Oxidation of Mesitylene C-H Bonds by (Phebox)Iridium(III) Complexes
Zhou, et al. Organometallics, 2015, 34, 2879-2888
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Accelerating OLED innovation with multi-scale, multi-physics simulations
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Accelerating pharmaceutical formulations using machine learning approaches
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Building Small Molecules in MS Maestro
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Building Organometallic Complexes in MS Maestro
The seventh video in the Getting Going with Materials Science (MS) Maestro Video Series: Buidling an organometallic complex.
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- Mar 17, 2025
Leveraging high-throughput molecular simulations and machine learning for the design of chemical mixtures
Chew, et al. npj Computational Matererials, 2025, 11, 72
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- Mar 5, 2025
A robust crystal structure prediction method to support small molecule drug development with large scale validation and blind study
Zhou, et al. Nature Communications, 2025, 16, 2210
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- Dec 10, 2024
Calculating apparent pKa values of ionizable lipids in lipid nanoparticles
Hamilton, et al. Molecular Pharmaceutics, 2024
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How L’Oreal Uses Digital Simulation to Explore Sustainable Product Ingredients
Most of us could name at least one cosmetic or personal care product that’s essential to looking and feeling our best. Whether it’s a specific kind of soap, a brand of mascara, the right shade of lipstick or the shampoo that works best for our hair, these products have become a critical part of our daily routine.
Uncovering Better Materials for the Spacecraft of Tomorrow
When it comes to solving problems for his job, the work done by Dr. Levi Moore actually is rocket science. As a research chemist with the United States Air Force Research Laboratory, he’s tasked with helping to develop new materials that make it easier and safer to launch rockets into space.
Sustainable Food Packaging Designed at the Atomic Level
Each year, an estimated 330 million metric tonnes of plastic are produced globally. A significant portion of that plastic becomes waste, clogging landfills, rivers, and the ocean for centuries, damaging ecosystems and negatively impacting human health.
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